<div dir="ltr"><div>Dear Geng Sun,</div><div><br></div><div>Perhaps just increase MAX_SCF in the inner SCF loop. 30 looks to be too a small value. In my calculations I typically use settings like</div><div>    &SCF<br>      SCF_GUESS  RESTART<br>      EPS_SCF  1.0E-7<br>      MAX_SCF  200<br>      &OUTER_SCF<br>        EPS_SCF  1.0E-7<br>        MAX_SCF  1<br>      &END OUTER_SCF<br>      &OT<br>        MINIMIZER  DIIS<br>        PRECONDITIONER  FULL_ALL<br>        ENERGY_GAP  0.001<br>      &END OT</div><div>   $END SCF</div><div><br></div><div>Best wishes<br></div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">po 25. 4. 2022 o 1:41 Geng Sun <<a href="mailto:sungengdft@outlook.com">sungengdft@outlook.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">





<div style="overflow-wrap: break-word;" lang="EN-US">
<div class="gmail-m_8202885902923967866WordSection1">
<p class="MsoNormal">Dear CP2K users,</p>
<p class="MsoNormal">I am trying to optimize a FeN4 structure using hybrid functional (HSE06).</p>
<p class="MsoNormal">I started with a converged wavefunction from PBE functional, but I can not the SCF fully converged in the subsequent HSE06.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Attached is my input file and the output.</p>
<p class="MsoNormal"><br>
Thank you very much for your suggestions,<br>
Best Wishes,<br>
Geng</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">
Mail</a> for Windows</p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
</div>


<p></p>

-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/SA0PR07MB764492A1DC95D1888FD91B3BC9F99%40SA0PR07MB7644.namprd07.prod.outlook.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/SA0PR07MB764492A1DC95D1888FD91B3BC9F99%40SA0PR07MB7644.namprd07.prod.outlook.com</a>.<br>
</blockquote></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAE0%3D32aiuLM%2BoVgYkBGDGZkKchGb5kzDDVH9Vf-LDtPBew0X1A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAE0%3D32aiuLM%2BoVgYkBGDGZkKchGb5kzDDVH9Vf-LDtPBew0X1A%40mail.gmail.com</a>.<br />